Allyl-sec-butyl-thiobarbituric-acid: 0 Products found
Name
Allyl-sec-butyl-thiobarbituric-acid
EINECS
CAS No.
2095-58-1
Density
1.18g/cm3
Solubility
Melting Point
Formula
C11H16 N2 O2 S
Boiling Point
°Cat760mmHg
Molecular Weight
240.35
Flash Point
°C
Transport Information
Appearance
Safety
Poison by intravenous and rectal routes. When heated to decomposition it emits very toxic fumes of SOx and NOx. See also BARBITURATES and ALLYL COMPOUNDS.
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms
4,6(1H,5H)-Pyrimidinedione,dihydro-5-(1-methylpropyl)-5-(2-propenyl)-2-thioxo- (9CI); Barbituric acid,5-allyl-5-sec-butyl-2-thio- (7CI,8CI)

History

Formaldehyde was first reported by the Russian chemist Aleksandr Butlerov (1828-1886), but it was conclusively identified by August Wilhelm von Hofmann.

Chemistry

The Molecular Structure of Allyl sec-butyl thiobarbituric acid (CAS NO.2095-58-1):
Molecular Formula: C11H16N2O2S
Molecular Weight: 240.321940 g/mol
Classification: Drug / Therapeutic Agent
IUPAC: 5-butan-2-yl-5-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione 
Nominal Mass: 240 Da
Average Mass: 240.3219 Da
Monoisotopic Mass: 240.093248 Da 
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.61
ACD/LogD (pH 7.4): 2.5
ACD/BCF (pH 5.5): 56.26
ACD/BCF (pH 7.4): 43.98
ACD/KOC (pH 5.5): 622.26
ACD/KOC (pH 7.4): 486.46 
Polar Surface Area: 72.71Å2
Index of Refraction: 1.557
Molar Refractivity: 65.33 cm3
Molar Volume: 202.8 cm3
Surface Tension: 49.4 dyne/cm
Density: 1.18 g/cm3 
InChI: InChI=1/C11H16N2O2S/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
Smiles: C1(C(NC(=S)NC1=O)=O)([C@@H](CC)C)CC=C

Toxicity

1.    

ivn-mus LD50:150 mg/kg

    ARZNAD    Arzneimittel-Forschung. Drug Research. 4 (1954),441.
2.    

orl-rbt LDLo:500 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 60 (1937),189.
3.    

ivn-rbt LDLo:60 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 60 (1937),189.
4.    

rec-rbt LDLo:110 mg/kg

    JPETAB    Journal of Pharmacology and Experimental Therapeutics. 60 (1937),189.

Safety

Poison by intravenous and rectal routes. When heated to decomposition it emits very toxic fumes of SOx and NOx. See also BARBITURATES and ALLYL COMPOUNDS.

Others

 Allyl sec-butyl thiobarbituric acid (CAS NO.2095-58-1) is also called as 4-24-00-02006 (Beilstein Handbook Reference) ; 5-Allyl-5-sec-butyl-2-thiobarbituric acid ; BRN 0202154 ; Thiosebutal ; Barbituric acid, 5-allyl-5-sec-butyl-2-thio- .